[Wannier] W90: Exiting....... Non-symmetric k-point neighbours!

[Jonathan Yates]

On 15 Mar 2010, at 14:04, Elie Moujaes wrote:

> Dear All, I am trying to run the wannier90.x command for graphene  
> and I keep on having the following error:
>
> Exiting.......
>  Non-symmetric k-point neighbours!
>
> I have changed the grid points but in vain. Please anyone can tell  
> me how can i avoid this error. Here is the list of k-points I am  
> using:
>
>
>
> mp_grid : 4 4 4
>
>
> begin kpoints
>   0.00000000  0.00000000  0.00000000
>   0.01000000  0.01000000  0.00000000
>   0.02000000  0.02000000  0.00000000


Elie,

  For wannier90 the kpoints need to be form regular grid in the full  
reciprocal unit cell - no symmetry is used.

In the wannier90 utilities directory you will find a perl script  
kmesh.pl. This can be used to generate appropriate kpoint meshes in  
both pwscf and wannier90 formats. (ie you can just cut and paste them  
into your input files)

  If you haven't already, it is well worth working through the  
examples in the wannier90 tutorial. I note that example 10 is graphite.

  Yours
   Jonathan





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